Mass Formula Description
18.0104 26.0156 78.0468 92.0626 132.0786 1 3 2 4 5 4 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 3 2 5 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 18.0104 26.0156 78.0468 0 0 4 2 3 1 5 2 -43.9495 Br -> Cl Bromine to chlorine
36 78.0469 78.0468 0 0 0 0 0 5 2 3 1 4 3 -42.0470 -C3H6 Depropylation
36 90.0469 0.0000 0 26.0156 0 92.0626 0 -42.0106 -C2H2O Deacetylation
43 92.0626 92.0626 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
63 96.0575 96.0572 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
56 104.0626 104.0624 0 26.0156 78.0468 0 0 -17.9661 Cl -> OH substitution of OH for Cl
39 106.0782 0.0000 18.0104 0 78.0468 0 0 -15.9949 -O Reduction
36 108.0575 0.0000 0 0 0 92.0626 0 -14.0157 -CH2 Demethylation
41 118.0782 118.0782 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 120.0575 0.0000 0 0 78.0468 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
48 122.0731 122.0728 2.0157 +H2 Hydrogenation
37 144.0939 0.0000 4.0313 +2H2 2x Hydrogenation
0 346.2144 346.2140 H2O C2H2 C6H6 C7H8 C6H12O3 C21H30O4 0.07 726 13.9793 CH2OH -> COOH Oxidation of alcohols
14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  18.0104 78.0468 26.0156 92.0626 132.0786 346 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   18.0104 78.0468 26.0156 0.0000 0.0000 122 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
43   0.0000 0.0000 26.0156 92.0626 0.0000 118 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 78.0468 26.0156 0.0000 0.0000 104 79.9663 +PO3H Phosphate ester formation
subfragments 5   18.0104 78.0468 0.0000 0.0000 0.0000 96 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 6   0.0000 0.0000 0.0000 92.0626 0.0000 92 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 78.0468 0.0000 0.0000 0.0000 78 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  3  0 176.0321 +C6H8O6 Glucuronidation
100  23  3  0 0.07 726 H2O C6H6 C2H2 C7H8 C6H12O3 C21H30O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition